기본 정보
- CAS
192053-05-7- 표준 SMILES
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1- InChIKey
QFLOJAMZLQXHFS-UHFFFAOYSA-N- 분자식
- C31H26N2O6
- 평균 분자량
- 522.5 g/mol
개요
2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester is a cinnamate ester.
이름 및 식별자
- 우선 이름
- 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester
- IUPAC
- 3-O-ethyl 5-O-[(4-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
- 영어명
- 1,4-Dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-pyridinedicarboxylic acid 3-ethyl-5-[(3-nitrophenyl)methyl] ester
- 분자식
- C31H26N2O6
- 분자량
- 522.55
이름 및 동의어
192053-05-7MRS 1334MRS13342-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester3-O-ethyl 5-O-[(4-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylateMRS-1334orb1704345SCHEMBL6377996SCHEMBL29388604CHEBI:91504HMS3267D18HMS3412K18
이름 더 보기
1,4-Dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-pyridinedicarboxylicacid3-ethyl-5-((3-nitrophenyl)methyl)ester1,4-Dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-pyridinedicarboxylic acid 3-ethyl-5-[(3-nitrophenyl)methyl] ester
HMS3676K18SHA05305AKOS024456564AKOS0251473023,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-methyl-6-phenyl-4-(2-phenylethynyl)-, 3-ethyl 5-[(4-nitrophenyl)methyl] esterMS-29681HY-103174CS-0025142
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,040
물리화학적 성질
- 끓는 점
- 704.2 · 704.2±60.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Desiccate at -20°C
- 용해도
- 100 mM · Soluble to 100 mM in DMSO
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 1.46 · 1.46±0.70(Predicted)
- 색상
- White to off-white
화학 및 산업
응용 분야
용도MRS 1334 is a potent and highly selective hA3 antagonist.
공급사9 곳
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